1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

C24H23FN6O2S — CID 17466875

IUPAC1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(-c2noc(CSc3nnc4n(CCC(C)C)c(=O)c5ccccc5n34)n2)cc1F
InChIInChI=1S/C24H23FN6O2S/c1-14(2)10-11-30-22(32)17-6-4-5-7-19(17)31-23(30)27-28-24(31)34-13-20-26-21(29-33-20)16-9-8-15(3)18(25)12-16/h4-9,12,14H,10-11,13H2,1-3H3
InChIKeyHUBAWZHVPIBYKC-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.88
Rot. Bonds7

About 1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one

1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (PubChem CID 17466875) has the molecular formula C24H23FN6O2S and a molecular weight of 478.55 g/mol. Its IUPAC name is 1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.

Molecular Properties

Compound Name1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
PubChem CID17466875
Molecular FormulaC24H23FN6O2S
Molecular Weight478.55 g/mol
Exact Mass478.16
IUPAC Name1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
SMILESCc1ccc(-c2noc(CSc3nnc4n(CCC(C)C)c(=O)c5ccccc5n34)n2)cc1F
InChIInChI=1S/C24H23FN6O2S/c1-14(2)10-11-30-22(32)17-6-4-5-7-19(17)31-23(30)27-28-24(31)34-13-20-26-21(29-33-20)16-9-8-15(3)18(25)12-16/h4-9,12,14H,10-11,13H2,1-3H3
InChIKeyHUBAWZHVPIBYKC-UHFFFAOYSA-N
XLogP4.88
TPSA91.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one with MolForge

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Related Compounds

4-(3-methylbutyl)-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 78827136
4-methyl-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 9475321
1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16517448
4-propyl-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46805124
3-(4-fluorophenyl)-5-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 40658855
4-(2-methylphenyl)-1-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 38080156
3-(3-methylbutyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 42204613
4-(3-methoxypropyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 30241070
1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-(2-propan-2-ylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 32827070
3-(3-methylbutyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 91623481
3-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 71943476
4-(3-methylbutyl)-1-[(7-methyl-2-oxochromen-4-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16517437

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The IUPAC name of 1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one (CID 17466875) is 1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one.
What is the SMILES notation for 1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The canonical SMILES for 1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is Cc1ccc(-c2noc(CSc3nnc4n(CCC(C)C)c(=O)c5ccccc5n34)n2)cc1F.
What is the InChIKey of 1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
The InChIKey is HUBAWZHVPIBYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2S/c1-14(2)10-11-30-22(32)17-6-4-5-7-19(17)31-23(30)27-28-24(31)34-13-20-26-21(29-33-20)16-9-8-15(3)18(25)12-16/h4-9,12,14H,10-11,13H2,1-3H3.
What are the key properties of 1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one?
1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one has a molecular weight of 478.55 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one is sourced from PubChem (CID 17466875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).